From john@cv1.chem.purdue.edu Wed Oct 13 03:49:28 1993 Date: Wed, 13 Oct 93 08:49:28 -0500 From: john@cv1.chem.purdue.edu (John J. Nash) Message-Id: <9310131349.AA08354@cv1.chem.purdue.edu> To: chemistry@ccl.net Subject: Jan's recent message Dear Netters, I have a comment regarding Jan's recent message about the CCL: BRAVO! John J. Nash john@cv1.chem.purdue.edu From CLETNER@DESIRE.WRIGHT.EDU Wed Oct 13 03:40:04 1993 Date: Wed, 13 Oct 1993 08:40:04 -0500 (EST) From: CLETNER@DESIRE.WRIGHT.EDU Subject: Jan thank you To: chemistry@ccl.net Message-Id: <01H4232DKPN2004PFR@DESIRE.WRIGHT.EDU> OK people. It is clear that we have made Jan's life miserable recently. We should all apologize for this. We need to keep in mind that this is a service being provided by Jan and the osc as a favor to us. Without them this list does not exist. We all need to be a little more understanding of others. Charles Letner Department of Biochem. and Mol. Bio. Wright State University Dayton, OH 45435 e-mail: cletner@desire.wright.edu From hodgkina@vax.ox.ac.uk Wed Oct 13 16:47:50 1993 Date: Wed, 13 Oct 1993 15:47:50 +0100 From: hodgkina@vax.ox.ac.uk To: CHEMISTRY@ccl.net Message-Id: <00973F68.C52C6A00.5754@vax.ox.ac.uk> Subject: Beta-testing a chemistry file filter Cherwell Scientific develops low-cost scientific software for PC/Mac platforms. We are working with a Hungarian chemist (Tamas Gunda) to publish Mol2Mol a DOS Program which handles a wide range of file conversions of interest to chemists. If you would like to beta-test the program and have need to convert to or from the following formats please let me know. | ALCHEMY and SYBYL *RW | CPSS, ISIS *RW | MOLIDEA, PCMOL *RW | Desktop Molecular Modeller *RW | PCMODEL *RW | HyperChem *RW | MGP+ W | Beilstein Rosdal *R | ChemDraft *RW | ChemWindow *RW | Z matrix *RW | X-ray fractional R | Cartesian R | PLUTO W | PLT W | WIMP W * - recognized automatically, R - read, W - write Adam Hodgkin Cherwell Scientific Tel: 44-865-784800 Fax: 44-865-784801 adam.hodgkin@queens.oxford.ac.uk From jwcnmr@watson.ibm.com Wed Oct 13 07:40:20 1993 Message-Id: <9310131641.AA0113@FLAHDO.watson.ibm.com> Date: Wed, 13 Oct 93 12:40:20 EST From: "James W. Cooper, Ph.D." To: CHEMISTRY@ccl.net Subject: Leading Edge Environment I am asking some of my friends across the network: What do you think should constitute a leading-edge computing environment? What kinds of tools, connectivity, and techniques do you wish you had available? Send your replies directly to me to avoid clogging the network. I'll post a summary later. Send them to jwcnmr@watson.ibm.com James W. Cooper Manager of Programming and Scientific Solutions We're not opening old Windows, we're opening new doors: to Fibber McGee's Closet! From jomal@chopin.dfq.ufrj.br Wed Oct 13 16:51:13 1993 Date: Wed, 13 Oct 1993 16:51:13 GMT From: jomal@dfq.ufrj.br (Joao Otavio M.A. Lins ) Message-Id: <9310131651.AA27271@dfq.ufrj.br> To: chemistry@ccl.net Subject: Summary on Iron Complexes w/ MM Original post (Oct 1, 1993) > > Hi Netters! > > A friend of mine has asked me about the possibility to use molecular > mechanics to perform calculations on iron complexes. As a second opinion, > I'd like to hear your point of view as well as where he'll find parameters/ > force fields available to perform such calculations. Are they reliable? > --------------------------------------------------------------------------- Here's a reference you might be interested in: T.N. Doman, C.R. Landis & B. Bosnich; Journal of the American Chemical Society (1992), _114_, 7264-7272. "Molecular Mechanics Force Fields for Linear Metallocenes." Tom Doman tndoma@ddpi6.monsanto.com --------------------------------------------------------------------------- I have the following reference that gives parameters for Fe within MM2 M.G.B. Drew et al; J. Chem. Soc. Dalton Trans. (1986), 1081-1086. G. Mercier mercie@cumc.cornell.edu --------------------------------------------------------------------------- Really thanks! Joao O.M.A. Lins From mrigank@imtech.ernet.in Wed Oct 13 21:42:31 1993 Message-Id: <9310131746.AA27785@ern.doe.ernet.in> Date: Wed, 13 Oct 93 16:12:31 +0530 From: Dr. Mrigank To: chemistry@ccl.net Subject: Cambridge data base email server ? Hi I want to know about ay information on Camridge small molecule data base access. Is it on any e-mail server ? If so, how to get this. thanks Mrigank ---- Dr. Mrigank \/Phone +91 172 45004 x216 Institute of Microbial Technology /\Email: mrigank@imtech.ernet.in P O Box 1304, Sector 39A \/UUCP:...!uunet!sangam!vikram!imtech!mrigank Chandigarh 160 014 India. /\ ==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+==+ -- Various phillosphers have interpreted the world in varios ways. The point, however, is to change it. From mdolg@sodium.mps.ohio-state.edu Wed Oct 13 13:34:31 1993 Date: Wed, 13 Oct 93 17:34:31 EDT From: Michael Dolg Message-Id: <9310132134.AA22531@sodium.mps.ohio-state.edu> To: CHEMISTRY@ccl.net Subject: Workshop ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Workshop of the ESF Programme "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 Chairman: M. Dolg (Stuttgart) Satellite Meeting of "3rd International Conference on f-Elements" Preliminary Programme: The purpose of this Workshop on Electronic Structure Methods for Lanthanides and Actinides is a comparison and evaluation of the methods currently available for calculating the properties of atoms, molecules and solids containing 4f and 5f elements. It is intended to have invited lectures (40 minutes) and short presentations (20 minutes) that are open for application. A poster session and a discussion session will be organized. The number of participants will be restricted to approximately 25. Up to now the following scientists have been invited to give 40' presentations: P. Fulde (Stuttgart) P. Pyykkoe (Helsinki) W. Nieuwpoort (Groningen) N. Roesch (Muenchen) R. M. Pitzer (Columbus) B. Johansson (Uppsala) W. H. E. Schwarz (Siegen) Those who are interested to participate should send the preliminary application form by ordinary mail to: Dr. Michael Dolg before December 22, 1993: after December 22, 1993: Department of Chemistry Institut fuer Theoretische Chemie The Ohio State University Universitaet Stuttgart 120 West 18th Avenue Pfaffenwaldring 55 Columbus, Ohio 43210 70569 Stuttgart USA Germany FAX: (+)01-614-292-1685 FAX: (+)049-711-685-4442 Tel: (+)01-614-292-6183 Tel: (+)049-711-685-4399 or by electronic mail to: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de The second announcement will be published in early 1994. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PRELIMINARY APPLICATION FORM: (Please use block letters !) ================================================================================ I am interested to participate in the Workshop "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 NAME: TITLE: ---------------------------------------------------------------------------- ADRESS: ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- TEL: ---------------------------------------------------------------------------- FAX: ---------------------------------------------------------------------------- E-MAIL: ---------------------------------------------------------------------------- I'm interested in giving a presentation (20 minutes): to present a poster : (Preliminary) title: PLEASE RETURN BY DECEMBER 31, 1993 ================================================================================